This is how the mouse over needs to be:
The numbers adjacent to the H’s in the first picture correspond to the placement of the vertical peaks on the chart (the second picture). These same
values are also written out in the table (3rd picture).
We want a box to appear over region in which the corresponding peak lies in the 2nd picture AND we want the corresponding value in the table to be
highlighted each time the mouse is passed over the H in the first picture representing that peak. There is one such example of how one of these
mouseovers should look on the following page. There should be one such mouseover for each H in the first picture. There should be 18 mouseovers
total. In addition, the peaks are listed in the table according to the values in the first picture from top to bottom. So although there are duplicate values
in the first picture next to different H’s, the peak highlighted in the table should be different. For example, there are two H’s labeled 1.9, for the H
near the top of picture 1, highlight the value in the top of the table. Similarly, for the H in the middle of picture 1, make bold the value in the middle
of the table.
ChemNMR 1H Estimation
ChemNMR 1H Estimation
1.9
1.41
H
1.3
H
1.41
1.4
1.1 H
H
1.2
1.9
H
H
H
H
1.41
H
H
H
O3.6 1.3
H
1.3
H
1.9
1.4
1.1 H
H
O
H
1.1
2.4
O
H
5.79
1.9
1.41
1.1
2.4
H
1.6
O
4.88
H
1.2
1.9
H
H
O
H
1.9
O
H
H
H
O3.6 1.3
H
5.79
H
H
H
1.6
O
4.88
H
2.0
2.0
H
H
4.95
4.95
Estimation quality: blue = good, magenta = medium, red = rough
Estimation quality: blue = good, magenta = medium, red = rough
4.95
Estimation quality: blue = good, magenta = medium, red = rough
6
5
4
3
PPM
2
1
0
Protocol of the H-1 NMR Prediction:
Node
Shift
Base + Inc.
CH3
1.41
CH3
1.41
0.86
0.50
0.05
0.86
0.50
0.05
1.60
0.00
?
0.18
-0.02
-0.03
0.33
-0.01
0.32
-0.01
H
2.4
H
4.95
H
4.88
H
5.79
H
2.0
H
1.9
Comment (ppm rel. to TMS)
methyl
2 beta -O-C
1 beta -C
methyl
2 beta -O-C
1 beta -C
1-cyclohexane
1 -OC(=O)C ax
1 unknown substituent(s)
1 -O eq
1 -O ax
1 -C eq
1 -C ax
1 beta -C from methine
1 beta -O-C from methine
1 beta -C from methine
-> 1 increment(s) not found
5.25H-NMR
1-ethylene
Multiplicity
Integration
-0.30
1 -1:CCCCCC-1 cis
5.25
1-ethylene
-0.37
1.41 1 -1:CCCCCC-1
singlet trans
3
5.25
1-ethylene
0.54
1 -1:CCCCCC-1 gem
1.60
1-cyclohexane
doublet of doublet
1.90 1 -OC(=O)C ax
2
0.70
of doublet
of
?
1 unknown
substituent(s)
-0.27
1 -O ax
0.00
1 -C eq
-0.02
1 -C ax
-> 1 increment(s) not found
1.12
1-cyclohexane
Reasoning
This group of hydrogens is more than 3 bond neighbors with
any hydrogen. In addition the 3 hydrogens do not split
eachother because they are homotopic and chemically identical.
There are four distinct hydrogens splitting this hydrogen
(including the hydrogen on the same carbon because the two
doublets
1.41
singlet
3
2.40
doublet of doublet
of doublets
1
1.30
doublet of doublet
of doublets
1
1.10
doublet of doublet
of doublet of
doublets
1
1.90
doublet of doublet
of doublet of
doublets
1
1.60
doublet of doublet
of doublet of
doublets
1
1.30
doublet of doublet
of doublet of
doublets
1
3.60
doublet of
doublets
1
4.88
4.95
5.79
1.90
doublet of
doublets
doublet of
doublets
doublet of
doublets
doublet of doublet
of doublets
1
1
1
1
H’s are diastereotopic)
This group of hydrogens is more than 3 bond neighbors with
any hydrogen. In addition the 3 hydrogens do not split
eachother because they are homotopic and chemically identical.
This hydrogen is 3 bond neighbors with 2 diasterotpic
hydrogens on the adjacent carbon and 1 hydrogen on the other
adjacent carbon. As it is being split by 3 chemically distinct
hydrogens it is a ddd.
Theis hydrogen is 3 bond neighbors with 3 chemically distinct
hydrogens at 2.4, 1.1 and 1.9 ppm the last two of which are
diastereotopic resulting in a ddd.
This hydrogen split by 3 chemically distinct hydrogens (two of
which are diastereotopic) to which it is a 3 bond neighbors. It is
also part of a diastereotopic pair and is therefore split by the
hydrogen with which it shares a carbon making it a dddd.
This hydrogen split by 3 chemically distinct hydrogens (two of
which are diastereotopic) to which it is a 3 bond neighbors. It is
also part of a diastereotopic pair and is therefore split by the
hydrogen with which it shares a carbon making it a dddd.
This hydrogen split by 3 chemically distinct hydrogens (two of
which are diastereotopic) to which it is a 3 bond neighbors. It is
also part of a diastereotopic pair and is therefore split by the
hydrogen with which it shares a carbon making it a dddd.
This hydrogen split by 3 chemically distinct hydrogens (two of
which are diastereotopic) to which it is a 3 bond neighbors. It is
also part of a diastereotopic pair and is therefore split by the
hydrogen with which it shares a carbon making it a dddd.
This hydrogen is split by 2 diastereotopic hydrogens on an
adjacent carbon. These two hydrogens are the only ones within
3 bonds.
this hydrogen is split by the hydrogen on the same carbon at
4.95 and its 3 bond neighbor, the hydrogen at 5.79
this hydrogen is split by the hydrogen on the same carbon at
4.88 and its three bond neighbor, the hydrogen at 5.79
this hydrogen is split by its 3 bond neighbors, 2 diastereotopic
hydrogens at 4.88 and 4.95.
this hydrogen is split by a diastereotopic pair and is itself part of
a diastereotopic pair. Coupling with 3 other chemically distinct
2.00
1.20
1.10
1.40
doublet of doublet
of doublets
doublet of doublet
of doublet of
doublet of
doublets
doublet of doublet
of doublet of
doublet of
doublets
doublet of doublet
of doublet of
doublets
2
1
1
1
hydrogens makes it a ddd.
this hydrogen is split by a diastereotopic pair and is itself part of
a diastereotopic pair. Coupling with 3 other chemically distinct
hydrogens makes it a ddd.
this hydrogen is split by 2 diastereotopic pairs (4 chemically
distinct hydrogens) and is itself part of a diastereotopic pair,
thus making it a ddddd as it is split by 5 other distinct
hydrogens.
this hydrogen is split by 2 diastereotopic pairs (4 chemically
distinct hydrogens) and is itself part of a diastereotopic pair,
thus making it a ddddd as it is split by 5 other distinct
hydrogens.
This hydrogen split by 3 chemically distinct hydrogens (two of
which are diastereotopic) to which it is a 3 bond neighbors. It is
also part of a diastereotopic pair and is therefore split by the
hydrogen with which it shares a carbon making it a dddd.
Estimation quality: blue = good, magenta = medium, red = rough
6
5
4
3
PPM
2
Protocol of the H-1 NMR Prediction:
H-NMR
1.41
Node
1.90
1.41
CH3
2.40
1.30
1.10
CH3
1.90
1.60
H
Shift
Base + Inc.
1.41
0.86
0.50
0.05
0.86
0.50
0.05
1.60
0.00
?
1.41
2.4
Comment (ppm rel. to TMS)
methyl
2 beta -O-C
1 beta -C
methyl
2 beta -O-C
1 beta -C
1-cyclohexane
1 -OC(=O)C ax
1 unknown substituent(s)
1
0
1.30
3.60
4.88
4.95
5.79
1.90
2.00
1.20
1.10
1.40
ChemNMR 1H Estimation
1.9
1.41
H
1.1
2.4
1.3
H
1.41
1.4
1.1 H
H
1.2
1.9
H
H
O
H
1.9
O
H
H
H
3.6
O 1.3
H
5.79
H
H
H
1.6
O
4.88
H
2.0
H
4.95
Estimation quality: blue = good, magenta = medium, red = rough